tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C15H31N5O4S — CID 111887529

IUPACtert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCN1CCCS1(=O)=O
InChIInChI=1S/C15H31N5O4S/c1-15(2,3)24-14(21)19-8-5-7-17-13(16-4)18-9-11-20-10-6-12-25(20,22)23/h5-12H2,1-4H3,(H,19,21)(H2,16,17,18)
InChIKeyWKPSZTGCYVAOBM-UHFFFAOYSA-N
MW377.51 g/mol
LogP0.10
Rot. Bonds7

About tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887529) has the molecular formula C15H31N5O4S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887529
Molecular FormulaC15H31N5O4S
Molecular Weight377.51 g/mol
Exact Mass377.21
IUPAC Nametert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCN1CCCS1(=O)=O
InChIInChI=1S/C15H31N5O4S/c1-15(2,3)24-14(21)19-8-5-7-17-13(16-4)18-9-11-20-10-6-12-25(20,22)23/h5-12H2,1-4H3,(H,19,21)(H2,16,17,18)
InChIKeyWKPSZTGCYVAOBM-UHFFFAOYSA-N
XLogP0.10
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111226410
1-tert-butyl-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965657
tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886797
1-(4-cyclopentylbutyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111608761
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345687
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371245
tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886361
tert-butyl N-[3-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111887503
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886138
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559506
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111887529) is tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCN1CCCS1(=O)=O.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is WKPSZTGCYVAOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O4S/c1-15(2,3)24-14(21)19-8-5-7-17-13(16-4)18-9-11-20-10-6-12-25(20,22)23/h5-12H2,1-4H3,(H,19,21)(H2,16,17,18).
What are the key properties of tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 377.51 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).